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NCID-ZINC01718133

 MMsINC code: MMs02343498
Type: Neutral
Formula: C12H17NO
SMILES:   O1CCc2c(cccc2)C1CN(C)C
InChI:   InChI=1/C12H17NO/c1-13(2)9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.58284  SlogP: 1.95747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1167  Sterimol/B1: 2.52595  Sterimol/B2: 4.34682  Sterimol/B3: 4.42237
  Sterimol/B4: 5.43947  Sterimol/L: 12.0153 
 
 Surface and Volume Properties
  Accessible surface: 411.683  Positive charged surface: 326.333  Negative charged surface: 85.3501  Volume: 206.5
  Hydrophobic surface: 403.57  Hydrophilic surface: 8.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02343499
NCID-ZINC01718133